8RFF

Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 6A6 refined against the anomalous diffraction data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	P 43 21 2
Unit cell lengths	36.642, 36.642, 140.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.460 - 1.310
R-factor	0.1745
Rwork	0.172
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.316
Data reduction software	XDS (Feb 5, 2021 BUILT=20210323)
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX ((1.20.1-4487-000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.460	1.830	1.333
High resolution limit [Å]	1.310	1.800	1.310
Rmerge	0.057	0.147	0.737
Rmeas	0.061		0.786
Rpim	0.020	0.037	0.269
Number of reflections	24079	343	1155
<I/σ(I)>	17.8	9.4
Completeness [%]	100.0	70.9	100
Redundancy	9.2	16.3	8.4
CC(1/2)		0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.5	The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.5	The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350